Research workbench
Crystal structure of human sepiapterin reductase in complex with sulfathiazole
Analyse Crystal structure of human sepiapterin reductase in complex with sulfathiazole in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4J7U
- Type
- protein
- Length
- 1,028 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Sepiapterin reductase
- EC
- 1.1.1.153
- UniProt
- P35270
- Ligands
- NAP, YTZ, SO4
- Pockets
- 7 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 48% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Sepiapterin reductase (EC 1.1.1.153) | protein | 257 | 48% helix, 18% strand | P35270 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 4 copies · chains A, B, C, D
- YTZ · 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide · ligand · 4 copies · chains A, B, C, D
- SO4 · Sulfate ion · ion · 6 copies · chains A, B, C, D
- PEG · Di(hydroxyethyl)ether · additive · 4 copies · chains A, B, C
- GOL · Glycerol · additive · 2 copies · chains B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 553 | 0.76 | 0.83 | 57 | NAP, YTZ, PEG, GOL |
| 2 | 535 | 0.76 | 0.83 | 56 | NAP, YTZ |
| 3 | 488 | 0.75 | 0.83 | 48 | NAP, YTZ, PEG |
| 4 | 500 | 0.75 | 0.83 | 50 | NAP, YTZ, PEG, GOL |
| 5 | 161 | 0.40 | 0.73 | 26 | empty |
Interfaces
3 interfaces between chains.
- C–D · 1994 Ų buried · 16 hydrogen bonds · protein-protein
- A–B · 1966 Ų buried · 15 hydrogen bonds · protein-protein
- B–C · 73 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 4J7U · Crystal structure of human sepiapterin reductase in complex with sulfathiazole · the same entry in another collection · chain A against A, TM-score 1.00
- P35270 · AlphaFold monomer V2.0 prediction for sepiapterin reductase (P35270) · a predicted model of the same protein · chain A against A, TM-score 0.99
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt P35270
- Elsewhere: RCSB PDB 4J7U · PDBe 4J7U · UniProt P35270
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